3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

C19H14F3NO5S2 — CID 10226303

IUPAC3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C19H14F3NO5S2/c1-11-5-2-3-8-16(11)30(26,27)23-14-10-15(29-17(14)18(24)25)12-6-4-7-13(9-12)28-19(20,21)22/h2-10,23H,1H3,(H,24,25)
InChIKeyMOOICDKRFYICTE-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.12
Rot. Bonds6

About 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 10226303) has the molecular formula C19H14F3NO5S2 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID10226303
Molecular FormulaC19H14F3NO5S2
Molecular Weight457.45 g/mol
Exact Mass457.03
IUPAC Name3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C19H14F3NO5S2/c1-11-5-2-3-8-16(11)30(26,27)23-14-10-15(29-17(14)18(24)25)12-6-4-7-13(9-12)28-19(20,21)22/h2-10,23H,1H3,(H,24,25)
InChIKeyMOOICDKRFYICTE-UHFFFAOYSA-N
XLogP5.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-acetamidophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 10296333
[5-(3-methylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
CID 68798644
[5-(4-methoxyphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
CID 68799415
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxamide
CID 20775712
[3-[(2-methylphenyl)sulfonylamino]-5-pyridin-3-ylthiophen-2-yl] hydrogen carbonate
CID 68796914
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid
CID 70870122
[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
CID 68799436
N-tert-butyl-5-[3-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
CID 166174690
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 22496286
[3-[(2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800521
5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390754

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (CID 10226303) is 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)sc1C(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is MOOICDKRFYICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S2/c1-11-5-2-3-8-16(11)30(26,27)23-14-10-15(29-17(14)18(24)25)12-6-4-7-13(9-12)28-19(20,21)22/h2-10,23H,1H3,(H,24,25).
What are the key properties of 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 457.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10226303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).